相关论文: Augmentation of Universal Potentials for Broad App…

The formation of precipitation in state-of-the-art weather and climate models is an important process. The understanding of its relationship with other variables can lead to endless benefits, particularly for the world's monsoon regions…

Neural network potentials (NNPs) are crucial for accelerating computational materials science by surrogating density functional theory (DFT) calculations. Improving their accuracy is possible through pre-training and fine-tuning, where an…

Recent work has shown that convolutional neural networks (CNNs) can be used to estimate optical flow with high quality and fast runtime. This makes them preferable for real-world applications. However, such networks require very large…

While traditional trial-and-error methods for designing amorphous alloys are costly and inefficient, machine learning approaches based solely on composition lack critical atomic structural information. Machine learning interatomic…

Accelerating alkali-ion battery discovery requires accurate modeling of atomic-scale kinetics, yet the reliability of universal machine learning interatomic potentials (uMLIPs) in capturing these high-energy landscapes remains uncertain.…

Models for natural language and images benefit from data scaling behavior: the more data fed into the model, the better they perform. This 'better with more' phenomenon enables the effectiveness of large-scale pre-training on vast amounts…

Machine-learning interatomic potentials have revolutionized materials modeling at the atomic scale. Thanks to these, it is now indeed possible to perform simulations of \abinitio quality over very large time and length scales. More…

The discovery and optimization of high-energy materials (HEMs) are constrained by the prohibitive computational expense and prolonged development cycles inherent in conventional approaches. In this work, we develop a general neural network…

We propose a new deflation strategy to accelerate the convergence of the preconditioned conjugate gradient(PCG) method for solving parametric large-scale linear systems of equations. Unlike traditional deflation techniques that rely on…

This work addresses a fundamental challenge in applying deep learning to power systems: developing neural network models that transfer across significant system changes, including networks with entirely different topologies and…

Deep learning employs multi-layer neural networks trained via the backpropagation algorithm. This approach has achieved success across many domains and relies on adaptive gradient methods such as the Adam optimizer. Sequence modeling…

Advances in deep learning have led to remarkable success in augmented microscopy, enabling us to obtain high-quality microscope images without using expensive microscopy hardware and sample preparation techniques. However, current deep…

The recurrent geometric network (RGN), the first end-to-end differentiable neural architecture for protein structure prediction, is a competitive alternative to existing models. However, the RGN's use of recurrent neural networks (RNNs) as…

We develop new algorithms for simultaneous learning of multiple tasks (e.g., image classification, depth estimation), and for adapting to unseen task/domain distributions within those high-level tasks (e.g., different environments). First,…

A challenging problem in many modern machine learning tasks is to process weight-space features, i.e., to transform or extract information from the weights and gradients of a neural network. Recent works have developed promising…

The landscape of condensed matter physics is facing an unprecedented data surge driven by high-throughput ab initio workflows and rapidly expanding experimental datasets. Traditional first-principles methods such as Density Functional…

Operator learning has the potential to strongly impact scientific computing by learning solution operators for differential equations, potentially accelerating multi-query tasks such as design optimization and uncertainty quantification by…

A practical limitation of deep neural networks is their high degree of specialization to a single task and visual domain. Recently, inspired by the successes of transfer learning, several authors have proposed to learn instead universal,…

The concept of universality has shaped our understanding of many-body physics, but is mostly limited to homogenous systems. Here, we present a study of universality on a non-homogeneous graph, the long-range diluted graph (LRDG). Its…

Recently there has been a dramatic increase in the performance of recognition systems due to the introduction of deep architectures for representation learning and classification. However, the mathematical reasons for this success remain…